acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol

C26H38N4O5S — CID 68501510

IUPACacetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
SMILESCC(=O)O.CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN
InChIInChI=1S/C24H34N4O3S.C2H4O2/c1-6-17-11-18(9-16(5)22(17)30-14-19(29)12-25)23-26-24(31-27-23)20-10-15(4)21(32-20)13-28(7-2)8-3;1-2(3)4/h9-11,19,29H,6-8,12-14,25H2,1-5H3;1H3,(H,3,4)/t19-;/m0./s1
InChIKeyNGJRLJSQUCLGFY-FYZYNONXSA-N
MW518.68 g/mol
LogP4.28
Rot. Bonds11

About acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol

acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol (PubChem CID 68501510) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Nameacetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
PubChem CID68501510
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Nameacetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
SMILESCC(=O)O.CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN
InChIInChI=1S/C24H34N4O3S.C2H4O2/c1-6-17-11-18(9-16(5)22(17)30-14-19(29)12-25)23-26-24(31-27-23)20-10-15(4)21(32-20)13-28(7-2)8-3;1-2(3)4/h9-11,19,29H,6-8,12-14,25H2,1-5H3;1H3,(H,3,4)/t19-;/m0./s1
InChIKeyNGJRLJSQUCLGFY-FYZYNONXSA-N
XLogP4.28
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?
The IUPAC name of acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol (CID 68501510) is acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol.
What is the SMILES notation for acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?
The canonical SMILES for acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol is CC(=O)O.CCc1cc(-c2noc(-c3cc(C)c(CN(CC)CC)s3)n2)cc(C)c1OC[C@@H](O)CN.
What is the InChIKey of acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?
The InChIKey is NGJRLJSQUCLGFY-FYZYNONXSA-N. The full InChI is InChI=1S/C24H34N4O3S.C2H4O2/c1-6-17-11-18(9-16(5)22(17)30-14-19(29)12-25)23-26-24(31-27-23)20-10-15(4)21(32-20)13-28(7-2)8-3;1-2(3)4/h9-11,19,29H,6-8,12-14,25H2,1-5H3;1H3,(H,3,4)/t19-;/m0./s1.
What are the key properties of acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol?
acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol has a molecular weight of 518.68 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol is sourced from PubChem (CID 68501510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).